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ENAMINE-ZINC05748975

 MMsINC code: MMs01637184
Type: Neutral
Formula: C9H9NO6S2
SMILES:   S(=O)(CC(O)=O)c1ccc(S(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO6S2/c1-17(15)6-2-3-8(7(4-6)10(13)14)18(16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=70.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.304 g/mol  logS: -2.75129  SlogP: 0.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556425  Sterimol/B1: 3.06122  Sterimol/B2: 3.57064  Sterimol/B3: 3.97397
  Sterimol/B4: 4.86514  Sterimol/L: 15.0497 
 
 Surface and Volume Properties
  Accessible surface: 448.858  Positive charged surface: 231.739  Negative charged surface: 217.119  Volume: 218.875
  Hydrophobic surface: 201.968  Hydrophilic surface: 246.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01637185
ENAMINE-ZINC05748975